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63 changes: 61 additions & 2 deletions _sources/getting_started.rst.txt
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Getting Started
===============

Install the :mod:`mdaencore` package by any of the methods described below:

Installation
------------

`mdaencore` is currently only installable from source.
From conda-forge
................

Install `mdaencore from the conda-forge channel`_
by first adding ``conda-forge`` to your channels with:

.. code-block:: sh
conda config --add channels conda-forge
conda config --set channel_priority strict
Once the ``conda-forge`` channel has been enabled, ``mdaencore`` can be installed with :program:`conda`:

.. code-block:: sh
conda install mdaencore
or with :program:`mamba` (if you have it installed):

.. code-block:: sh
mamba install mdaencore
From the Python Package Index PyPi
..................................

Install `mdaencore from PyPi`_ with :program:`pip`:

.. code-block:: sh
pip install mdaencore
From source
...........

:mod:`mdaencore` can also be installed from `source`_.
First download and navigate to the source code from GitHub with

.. code-block:: sh
Expand All @@ -22,4 +61,24 @@ For full functionality of the :func:`mdaencore.fit_clusters` function, also inst

.. code-block:: sh
pip install scikit-learn
pip install scikit-learn
Testing your installation
-------------------------
Install ``pytest`` and the ``mdanalysistests`` package (either with :program:`conda` or :program:`pip`).
Run the tests with

.. code-block:: sh
pytest -v --pyargs mdaencore.tests
You should see the tests running and finishing with no failures. It may look similar to the following::

============================= 57 passed, 2 xpassed, 11 warnings in 24.48s ==============================

(The exact numbers may differ but there should be no failed tests.)


.. _`mdaencore from the conda-forge channel`: https://anaconda.org/conda-forge/mdaencore
.. _`mdaencore from PyPi`: https://pypi.org/project/mdaencore/
.. _source: https://github.com/MDAnalysis/mdaencore/
51 changes: 49 additions & 2 deletions getting_started.html
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<p class="caption" role="heading"><span class="caption-text">Contents:</span></p>
<ul class="current">
<li class="toctree-l1 current"><a class="current reference internal" href="#">Getting Started</a><ul>
<li class="toctree-l2"><a class="reference internal" href="#installation">Installation</a></li>
<li class="toctree-l2"><a class="reference internal" href="#installation">Installation</a><ul>
<li class="toctree-l3"><a class="reference internal" href="#from-conda-forge">From conda-forge</a></li>
<li class="toctree-l3"><a class="reference internal" href="#from-the-python-package-index-pypi">From the Python Package Index PyPi</a></li>
<li class="toctree-l3"><a class="reference internal" href="#from-source">From source</a></li>
</ul>
</li>
<li class="toctree-l2"><a class="reference internal" href="#testing-your-installation">Testing your installation</a></li>
</ul>
</li>
<li class="toctree-l1"><a class="reference internal" href="api.html">API Documentation</a></li>
Expand Down Expand Up @@ -113,9 +119,36 @@

<section id="getting-started">
<h1>Getting Started<a class="headerlink" href="#getting-started" title="Link to this heading"></a></h1>
<p>Install the <a class="reference internal" href="autosummary/mdaencore.html#module-mdaencore" title="mdaencore"><code class="xref py py-mod docutils literal notranslate"><span class="pre">mdaencore</span></code></a> package by any of the methods described below:</p>
<section id="installation">
<h2>Installation<a class="headerlink" href="#installation" title="Link to this heading"></a></h2>
<p><cite>mdaencore</cite> is currently only installable from source.
<section id="from-conda-forge">
<h3>From conda-forge<a class="headerlink" href="#from-conda-forge" title="Link to this heading"></a></h3>
<p>Install <a class="reference external" href="https://anaconda.org/conda-forge/mdaencore">mdaencore from the conda-forge channel</a>
by first adding <code class="docutils literal notranslate"><span class="pre">conda-forge</span></code> to your channels with:</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>conda<span class="w"> </span>config<span class="w"> </span>--add<span class="w"> </span>channels<span class="w"> </span>conda-forge
conda<span class="w"> </span>config<span class="w"> </span>--set<span class="w"> </span>channel_priority<span class="w"> </span>strict
</pre></div>
</div>
<p>Once the <code class="docutils literal notranslate"><span class="pre">conda-forge</span></code> channel has been enabled, <code class="docutils literal notranslate"><span class="pre">mdaencore</span></code> can be installed with <strong class="program">conda</strong>:</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>conda<span class="w"> </span>install<span class="w"> </span>mdaencore
</pre></div>
</div>
<p>or with <strong class="program">mamba</strong> (if you have it installed):</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>mamba<span class="w"> </span>install<span class="w"> </span>mdaencore
</pre></div>
</div>
</section>
<section id="from-the-python-package-index-pypi">
<h3>From the Python Package Index PyPi<a class="headerlink" href="#from-the-python-package-index-pypi" title="Link to this heading"></a></h3>
<p>Install <a class="reference external" href="https://pypi.org/project/mdaencore/">mdaencore from PyPi</a> with <strong class="program">pip</strong>:</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>pip<span class="w"> </span>install<span class="w"> </span>mdaencore
</pre></div>
</div>
</section>
<section id="from-source">
<h3>From source<a class="headerlink" href="#from-source" title="Link to this heading"></a></h3>
<p><a class="reference internal" href="autosummary/mdaencore.html#module-mdaencore" title="mdaencore"><code class="xref py py-mod docutils literal notranslate"><span class="pre">mdaencore</span></code></a> can also be installed from <a class="reference external" href="https://github.com/MDAnalysis/mdaencore/">source</a>.
First download and navigate to the source code from GitHub with</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>git<span class="w"> </span>clone<span class="w"> </span>--depth<span class="o">=</span><span class="m">1</span><span class="w"> </span>https://github.com/MDAnalysis/mdaencore.git
<span class="nb">cd</span><span class="w"> </span>mdaencore
Expand All @@ -130,6 +163,20 @@ <h2>Installation<a class="headerlink" href="#installation" title="Link to this h
</pre></div>
</div>
</section>
</section>
<section id="testing-your-installation">
<h2>Testing your installation<a class="headerlink" href="#testing-your-installation" title="Link to this heading"></a></h2>
<p>Install <code class="docutils literal notranslate"><span class="pre">pytest</span></code> and the <code class="docutils literal notranslate"><span class="pre">mdanalysistests</span></code> package (either with <strong class="program">conda</strong> or <strong class="program">pip</strong>).
Run the tests with</p>
<div class="highlight-sh notranslate"><div class="highlight"><pre><span></span>pytest<span class="w"> </span>-v<span class="w"> </span>--pyargs<span class="w"> </span>mdaencore.tests
</pre></div>
</div>
<p>You should see the tests running and finishing with no failures. It may look similar to the following:</p>
<div class="highlight-default notranslate"><div class="highlight"><pre><span></span><span class="o">=============================</span> <span class="mi">57</span> <span class="n">passed</span><span class="p">,</span> <span class="mi">2</span> <span class="n">xpassed</span><span class="p">,</span> <span class="mi">11</span> <span class="n">warnings</span> <span class="ow">in</span> <span class="mf">24.48</span><span class="n">s</span> <span class="o">==============================</span>
</pre></div>
</div>
<p>(The exact numbers may differ but there should be no failed tests.)</p>
</section>
</section>


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